| DFT study of the effects of interstitial impurities on the resistance of Cr-doped gamma-Fe(111) surface dissolution corrosion | |
Han C; Zhang CL; Liu XL ; Zhuang SY; Huang H; Han PD; Wu XL(武晓雷); Zhang, CL (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, 79 West Yingze St, Taiyuan 030024, Peoples R China.
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| Source Publication | JOURNAL OF MOLECULAR MODELING
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| 2015-08 | |
| Volume | 21Issue:8Pages:206 |
| ISSN | 1610-2940 |
| Abstract | Using density-functional calculations, we studied the interaction between interstitial impurities (N, C) and gamma-Fe(111) surfaces doped, or not, with Cr, as well as the effect of Cr doping on the dissolution corrosion resistance of the gamma-Fe(111) surface. The elementary processes studied afforded microscopic insights into the formation of a Cr-depleted zone, a phenomenon that leads to local corrosion of the stainless steel surface. The aim of this work was to study, at the atomic scale, the effects of N and C on the segregation behavior of Cr and the synergetic effect between co-doped atoms on the resistance to dissolution corrosion of austenitic stainless steel surfaces. The results showed that interstitial impurities prefer to be trapped at near-surface sites, which can impact the segregation behavior of Cr such that it shifts from the surface to the subsurface. Electrode potential calculations and density of states analysis demonstrated that doping with Cr or inserting interstitial impurities into the solid solution can improve the surface corrosion resistance of an fcc Fe substrate, but detrimental effects on the surface corrosion resistance are induced by interactions between Cr and interstitial impurity atoms in co-doped surfaces. The formation of near-surface Cr carbides and nitrides (speculated to be Cr2N and Cr23C6 due to the results obtained for particular co-doped surfaces) was also noted. The results of our theoretical calculations explain some of the experimental results observed at the atomic scale. |
| Keyword | Cr Segregation Interstitial Impurities Dissolution Corrosion Electrode Potential Dft |
| Subject Area | Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science |
| DOI | 10.1007/s00894-015-2755-5 |
| URL | 查看原文 |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:000359539700009 |
| WOS Research Area | Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science |
| WOS Subject | Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications |
| Funding Organization | National Science Foundation of China [51371123, 51304145] ; Specialized Research Foundation of the Doctoral Program for Institution of Higher Education [2013140211003, 20131402120004] ; Natural Science Foundation of Shanxi Province [2014011002-1, 2014021018-1, 2013011010-1, 2013021013-1] ; State Key Laboratory of Nonlinear Mechanics |
| Department | LNM材料介观力学性能的表征 |
| Classification | 二类/Q2 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/55317 |
| Collection | 非线性力学国家重点实验室 |
| Corresponding Author | Zhang, CL (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, 79 West Yingze St, Taiyuan 030024, Peoples R China. |
| Recommended Citation GB/T 7714 | Han C,Zhang CL,Liu XL,et al. DFT study of the effects of interstitial impurities on the resistance of Cr-doped gamma-Fe(111) surface dissolution corrosion[J]. JOURNAL OF MOLECULAR MODELING,2015,21,8,:206. |
| APA | Han C.,Zhang CL.,Liu XL.,Zhuang SY.,Huang H.,...&Zhang, CL .(2015).DFT study of the effects of interstitial impurities on the resistance of Cr-doped gamma-Fe(111) surface dissolution corrosion.JOURNAL OF MOLECULAR MODELING,21(8),206. |
| MLA | Han C,et al."DFT study of the effects of interstitial impurities on the resistance of Cr-doped gamma-Fe(111) surface dissolution corrosion".JOURNAL OF MOLECULAR MODELING 21.8(2015):206. |
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| IMCAS-J2015-120.pdf（1335KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Download | |
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